S-[2-(2-aminoethylcarbamoyl)phenyl] N-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-octylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-[(2-chloroacetyl)amino]ethanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2-chloroethyl)carbamothioate

C77H97BrCl3N15O15S5 — CID 157064046

IUPACS-[2-(2-aminoethylcarbamoyl)phenyl] N-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-octylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-[(2-chloroacetyl)amino]ethanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2-chloroethyl)carbamothioate
SMILESCCCCCCCCNC(=O)Sc1ccc(Cl)cc1C(=O)NCCC(N)=O.CCCCNC(=O)Sc1ccccc1C(=O)NCCN.NC(=O)CCNC(=O)c1ccccc1SC(=O)CNC(=O)CCl.NC(=O)CCNC(=O)c1ccccc1SC(=O)NCCCl.NC(=O)CCNC(=O)c1ccccc1SC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H28ClN3O3S.C17H16BrN3O3S.C14H16ClN3O4S.C14H21N3O2S.C13H16ClN3O3S/c1-2-3-4-5-6-7-11-23-19(26)27-16-9-8-14(20)13-15(16)18(25)22-12-10-17(21)24;18-11-5-7-12(8-6-11)21-17(24)25-14-4-2-1-3-13(14)16(23)20-10-9-15(19)22;15-7-12(20)18-8-13(21)23-10-4-2-1-3-9(10)14(22)17-6-5-11(16)19;1-2-3-9-17-14(19)20-12-7-5-4-6-11(12)13(18)16-10-8-15;14-6-8-17-13(20)21-10-4-2-1-3-9(10)12(19)16-7-5-11(15)18/h8-9,13H,2-7,10-12H2,1H3,(H2,21,24)(H,22,25)(H,23,26);1-8H,9-10H2,(H2,19,22)(H,20,23)(H,21,24);1-4H,5-8H2,(H2,16,19)(H,17,22)(H,18,20);4-7H,2-3,8-10,15H2,1H3,(H,16,18)(H,17,19);1-4H,5-8H2,(H2,15,18)(H,16,19)(H,17,20)
InChIKeyABQWYFMMNJVPHQ-UHFFFAOYSA-N
MW1819.31 g/mol
LogP11.06
Rot. Bonds40

About S-[2-(2-aminoethylcarbamoyl)phenyl] N-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-octylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-[(2-chloroacetyl)amino]ethanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2-chloroethyl)carbamothioate

S-[2-(2-aminoethylcarbamoyl)phenyl] N-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-octylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-[(2-chloroacetyl)amino]ethanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2-chloroethyl)carbamothioate (PubChem CID 157064046) has the molecular formula C77H97BrCl3N15O15S5 and a molecular weight of 1819.31 g/mol. Its IUPAC name is S-[2-(2-aminoethylcarbamoyl)phenyl] N-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-octylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-[(2-chloroacetyl)amino]ethanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2-chloroethyl)carbamothioate.

Molecular Properties

Compound NameS-[2-(2-aminoethylcarbamoyl)phenyl] N-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-octylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-[(2-chloroacetyl)amino]ethanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2-chloroethyl)carbamothioate
PubChem CID157064046
Molecular FormulaC77H97BrCl3N15O15S5
Molecular Weight1819.31 g/mol
Exact Mass1815.41
IUPAC NameS-[2-(2-aminoethylcarbamoyl)phenyl] N-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-octylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-[(2-chloroacetyl)amino]ethanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2-chloroethyl)carbamothioate
SMILESCCCCCCCCNC(=O)Sc1ccc(Cl)cc1C(=O)NCCC(N)=O.CCCCNC(=O)Sc1ccccc1C(=O)NCCN.NC(=O)CCNC(=O)c1ccccc1SC(=O)CNC(=O)CCl.NC(=O)CCNC(=O)c1ccccc1SC(=O)NCCCl.NC(=O)CCNC(=O)c1ccccc1SC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H28ClN3O3S.C17H16BrN3O3S.C14H16ClN3O4S.C14H21N3O2S.C13H16ClN3O3S/c1-2-3-4-5-6-7-11-23-19(26)27-16-9-8-14(20)13-15(16)18(25)22-12-10-17(21)24;18-11-5-7-12(8-6-11)21-17(24)25-14-4-2-1-3-13(14)16(23)20-10-9-15(19)22;15-7-12(20)18-8-13(21)23-10-4-2-1-3-9(10)14(22)17-6-5-11(16)19;1-2-3-9-17-14(19)20-12-7-5-4-6-11(12)13(18)16-10-8-15;14-6-8-17-13(20)21-10-4-2-1-3-9(10)12(19)16-7-5-11(15)18/h8-9,13H,2-7,10-12H2,1H3,(H2,21,24)(H,22,25)(H,23,26);1-8H,9-10H2,(H2,19,22)(H,20,23)(H,21,24);1-4H,5-8H2,(H2,16,19)(H,17,22)(H,18,20);4-7H,2-3,8-10,15H2,1H3,(H,16,18)(H,17,19);1-4H,5-8H2,(H2,15,18)(H,16,19)(H,17,20)
InChIKeyABQWYFMMNJVPHQ-UHFFFAOYSA-N
XLogP11.06
TPSA506.45 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds40
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001819.31
LogP ≤ 511.06
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-(2-aminoethylcarbamoyl)phenyl] N-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-octylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-[(2-chloroacetyl)amino]ethanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2-chloroethyl)carbamothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[2-(2-aminoethylcarbamoyl)phenyl] N-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-octylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-[(2-chloroacetyl)amino]ethanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2-chloroethyl)carbamothioate?
The IUPAC name of S-[2-(2-aminoethylcarbamoyl)phenyl] N-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-octylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-[(2-chloroacetyl)amino]ethanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2-chloroethyl)carbamothioate (CID 157064046) is S-[2-(2-aminoethylcarbamoyl)phenyl] N-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-octylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-[(2-chloroacetyl)amino]ethanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2-chloroethyl)carbamothioate.
What is the SMILES notation for S-[2-(2-aminoethylcarbamoyl)phenyl] N-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-octylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-[(2-chloroacetyl)amino]ethanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2-chloroethyl)carbamothioate?
The canonical SMILES for S-[2-(2-aminoethylcarbamoyl)phenyl] N-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-octylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-[(2-chloroacetyl)amino]ethanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2-chloroethyl)carbamothioate is CCCCCCCCNC(=O)Sc1ccc(Cl)cc1C(=O)NCCC(N)=O.CCCCNC(=O)Sc1ccccc1C(=O)NCCN.NC(=O)CCNC(=O)c1ccccc1SC(=O)CNC(=O)CCl.NC(=O)CCNC(=O)c1ccccc1SC(=O)NCCCl.NC(=O)CCNC(=O)c1ccccc1SC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of S-[2-(2-aminoethylcarbamoyl)phenyl] N-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-octylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-[(2-chloroacetyl)amino]ethanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2-chloroethyl)carbamothioate?
The InChIKey is ABQWYFMMNJVPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O3S.C17H16BrN3O3S.C14H16ClN3O4S.C14H21N3O2S.C13H16ClN3O3S/c1-2-3-4-5-6-7-11-23-19(26)27-16-9-8-14(20)13-15(16)18(25)22-12-10-17(21)24;18-11-5-7-12(8-6-11)21-17(24)25-14-4-2-1-3-13(14)16(23)20-10-9-15(19)22;15-7-12(20)18-8-13(21)23-10-4-2-1-3-9(10)14(22)17-6-5-11(16)19;1-2-3-9-17-14(19)20-12-7-5-4-6-11(12)13(18)16-10-8-15;14-6-8-17-13(20)21-10-4-2-1-3-9(10)12(19)16-7-5-11(15)18/h8-9,13H,2-7,10-12H2,1H3,(H2,21,24)(H,22,25)(H,23,26);1-8H,9-10H2,(H2,19,22)(H,20,23)(H,21,24);1-4H,5-8H2,(H2,16,19)(H,17,22)(H,18,20);4-7H,2-3,8-10,15H2,1H3,(H,16,18)(H,17,19);1-4H,5-8H2,(H2,15,18)(H,16,19)(H,17,20).
What are the key properties of S-[2-(2-aminoethylcarbamoyl)phenyl] N-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-octylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-[(2-chloroacetyl)amino]ethanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2-chloroethyl)carbamothioate?
S-[2-(2-aminoethylcarbamoyl)phenyl] N-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-octylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-[(2-chloroacetyl)amino]ethanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2-chloroethyl)carbamothioate has a molecular weight of 1819.31 g/mol, XLogP of 11.06, 40 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-aminoethylcarbamoyl)phenyl] N-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-octylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-[(2-chloroacetyl)amino]ethanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2-chloroethyl)carbamothioate is sourced from PubChem (CID 157064046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).